(E)-4-[3,5-difluoro-4-[7-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one;(E)-4-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-7-hydroxy-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one;(E)-4-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-methoxy-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one;(E)-4-[4-[2-(2,2-difluoropropyl)-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]but-3-en-2-one

C104H105F15N8O6 — CID 162117084

About (E)-4-[3,5-difluoro-4-[7-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one;(E)-4-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-7-hydroxy-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one;(E)-4-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-methoxy-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one;(E)-4-[4-[2-(2,2-difluoropropyl)-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]but-3-en-2-one

(E)-4-[3,5-difluoro-4-[7-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one;(E)-4-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-7-hydroxy-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one;(E)-4-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-methoxy-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one;(E)-4-[4-[2-(2,2-difluoropropyl)-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]but-3-en-2-one (PubChem CID 162117084) has the molecular formula C104H105F15N8O6 and a molecular weight of 1848.00 g/mol. Its IUPAC name is (E)-4-[3,5-difluoro-4-[7-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one;(E)-4-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-7-hydroxy-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one;(E)-4-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-methoxy-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one;(E)-4-[4-[2-(2,2-difluoropropyl)-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]but-3-en-2-one.

Molecular Properties

• Compound Name: (E)-4-[3,5-difluoro-4-[7-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one;(E)-4-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-7-hydroxy-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one;(E)-4-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-methoxy-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one;(E)-4-[4-[2-(2,2-difluoropropyl)-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]but-3-en-2-one
• PubChem CID: 162117084
• Molecular Formula: C104H105F15N8O6
• Molecular Weight: 1848.00 g/mol
• Exact Mass: 1846.79
• IUPAC Name: (E)-4-[3,5-difluoro-4-[7-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one;(E)-4-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-7-hydroxy-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one;(E)-4-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-methoxy-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one;(E)-4-[4-[2-(2,2-difluoropropyl)-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]but-3-en-2-one
• SMILES: CC(=O)/C=C/c1cc(F)c(C2c3[nH]c4cc(F)ccc4c3CC(C)N2CC(C)(C)F)c(F)c1.CC(=O)/C=C/c1cc(F)c(C2c3[nH]c4cc(F)ccc4c3CC(C)N2CC(C)(F)F)c(F)c1.CC(=O)/C=C/c1cc(F)c(C2c3[nH]c4cc(O)ccc4c3CC(C)N2CC(C)(C)F)c(F)c1.COc1ccc2[nH]c3c(c2c1)CC(C)N(CC(C)(C)F)C3c1c(F)cc(/C=C/C(C)=O)cc1F
• InChI: InChI=1S/C27H29F3N2O2.C26H26F4N2O.C26H27F3N2O2.C25H23F5N2O/c1-15-10-20-19-13-18(34-5)8-9-23(19)31-25(20)26(32(15)14-27(3,4)30)24-21(28)11-17(12-22(24)29)7-6-16(2)33;1-14-9-19-18-8-7-17(27)12-22(18)31-24(19)25(32(14)13-26(3,4)30)23-20(28)10-16(11-21(23)29)6-5-15(2)33;1-14-9-19-18-8-7-17(33)12-22(18)30-24(19)25(31(14)13-26(3,4)29)23-20(27)10-16(11-21(23)28)6-5-15(2)32;1-13-8-18-17-7-6-16(26)11-21(17)31-23(18)24(32(13)12-25(3,29)30)22-19(27)9-15(10-20(22)28)5-4-14(2)33/h6-9,11-13,15,26,31H,10,14H2,1-5H3;5-8,10-12,14,25,31H,9,13H2,1-4H3;5-8,10-12,14,25,30,33H,9,13H2,1-4H3;4-7,9-11,13,24,31H,8,12H2,1-3H3/b7-6+;2*6-5+;5-4+
• InChIKey: ZGXIDXRLMOLWPU-VGUZYAELSA-N
• XLogP: 24.43
• TPSA: 173.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1848.00
LogP ≤ 5	24.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-4-[3,5-difluoro-4-[7-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one;(E)-4-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-7-hydroxy-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one;(E)-4-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-methoxy-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one;(E)-4-[4-[2-(2,2-difluoropropyl)-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]but-3-en-2-one?

The IUPAC name of (E)-4-[3,5-difluoro-4-[7-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one;(E)-4-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-7-hydroxy-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one;(E)-4-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-methoxy-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one;(E)-4-[4-[2-(2,2-difluoropropyl)-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]but-3-en-2-one (CID 162117084) is (E)-4-[3,5-difluoro-4-[7-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one;(E)-4-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-7-hydroxy-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one;(E)-4-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-methoxy-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one;(E)-4-[4-[2-(2,2-difluoropropyl)-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]but-3-en-2-one.

What is the SMILES notation for (E)-4-[3,5-difluoro-4-[7-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one;(E)-4-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-7-hydroxy-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one;(E)-4-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-methoxy-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one;(E)-4-[4-[2-(2,2-difluoropropyl)-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]but-3-en-2-one?

The canonical SMILES for (E)-4-[3,5-difluoro-4-[7-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one;(E)-4-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-7-hydroxy-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one;(E)-4-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-methoxy-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one;(E)-4-[4-[2-(2,2-difluoropropyl)-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]but-3-en-2-one is CC(=O)/C=C/c1cc(F)c(C2c3[nH]c4cc(F)ccc4c3CC(C)N2CC(C)(C)F)c(F)c1.CC(=O)/C=C/c1cc(F)c(C2c3[nH]c4cc(F)ccc4c3CC(C)N2CC(C)(F)F)c(F)c1.CC(=O)/C=C/c1cc(F)c(C2c3[nH]c4cc(O)ccc4c3CC(C)N2CC(C)(C)F)c(F)c1.COc1ccc2[nH]c3c(c2c1)CC(C)N(CC(C)(C)F)C3c1c(F)cc(/C=C/C(C)=O)cc1F.

What is the InChIKey of (E)-4-[3,5-difluoro-4-[7-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one;(E)-4-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-7-hydroxy-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one;(E)-4-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-methoxy-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one;(E)-4-[4-[2-(2,2-difluoropropyl)-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]but-3-en-2-one?

The InChIKey is ZGXIDXRLMOLWPU-VGUZYAELSA-N. The full InChI is InChI=1S/C27H29F3N2O2.C26H26F4N2O.C26H27F3N2O2.C25H23F5N2O/c1-15-10-20-19-13-18(34-5)8-9-23(19)31-25(20)26(32(15)14-27(3,4)30)24-21(28)11-17(12-22(24)29)7-6-16(2)33;1-14-9-19-18-8-7-17(27)12-22(18)31-24(19)25(32(14)13-26(3,4)30)23-20(28)10-16(11-21(23)29)6-5-15(2)33;1-14-9-19-18-8-7-17(33)12-22(18)30-24(19)25(31(14)13-26(3,4)29)23-20(27)10-16(11-21(23)28)6-5-15(2)32;1-13-8-18-17-7-6-16(26)11-21(17)31-23(18)24(32(13)12-25(3,29)30)22-19(27)9-15(10-20(22)28)5-4-14(2)33/h6-9,11-13,15,26,31H,10,14H2,1-5H3;5-8,10-12,14,25,31H,9,13H2,1-4H3;5-8,10-12,14,25,30,33H,9,13H2,1-4H3;4-7,9-11,13,24,31H,8,12H2,1-3H3/b7-6+;2*6-5+;5-4+.

What are the key properties of (E)-4-[3,5-difluoro-4-[7-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one;(E)-4-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-7-hydroxy-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one;(E)-4-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-methoxy-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one;(E)-4-[4-[2-(2,2-difluoropropyl)-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]but-3-en-2-one?

(E)-4-[3,5-difluoro-4-[7-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one;(E)-4-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-7-hydroxy-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one;(E)-4-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-methoxy-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one;(E)-4-[4-[2-(2,2-difluoropropyl)-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]but-3-en-2-one has a molecular weight of 1848.00 g/mol, XLogP of 24.43, 21 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[3,5-difluoro-4-[7-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one;(E)-4-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-7-hydroxy-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one;(E)-4-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-methoxy-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one;(E)-4-[4-[2-(2,2-difluoropropyl)-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]but-3-en-2-one is sourced from PubChem (CID 162117084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).